3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C16H14ClFN6O — CID 124855794

IUPAC3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1F
InChIInChI=1S/C16H14ClFN6O/c1-2-24-15(18)11(9-20-24)8-19-23-16(25)14-7-13(21-22-14)10-3-5-12(17)6-4-10/h3-9H,2H2,1H3,(H,21,22)(H,23,25)/b19-8-
InChIKeyZOUGBBDKDPZIBK-UWVJOHFNSA-N
MW360.78 g/mol
LogP2.85
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 124855794) has the molecular formula C16H14ClFN6O and a molecular weight of 360.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID124855794
Molecular FormulaC16H14ClFN6O
Molecular Weight360.78 g/mol
Exact Mass360.09
IUPAC Name3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCn1ncc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1F
InChIInChI=1S/C16H14ClFN6O/c1-2-24-15(18)11(9-20-24)8-19-23-16(25)14-7-13(21-22-14)10-3-5-12(17)6-4-10/h3-9H,2H2,1H3,(H,21,22)(H,23,25)/b19-8-
InChIKeyZOUGBBDKDPZIBK-UWVJOHFNSA-N
XLogP2.85
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
3-(4-chlorophenyl)-N-[(2-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3595783
3-(4-chlorophenyl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5457432
N-[(4-chlorophenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 870115
3-(4-fluorophenyl)-N-[(2-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4563206
3-(4-chlorophenyl)-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19509481
3-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184953
N-[(2,4-dichlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1184922
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
N-[(2-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128539
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 869873

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 124855794) is 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is CCn1ncc(/C=N\NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1F.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is ZOUGBBDKDPZIBK-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H14ClFN6O/c1-2-24-15(18)11(9-20-24)8-19-23-16(25)14-7-13(21-22-14)10-3-5-12(17)6-4-10/h3-9H,2H2,1H3,(H,21,22)(H,23,25)/b19-8-.
What are the key properties of 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 360.78 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 124855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).